Detailed information for compound 1422548

Basic information

Technical information
  • TDR Targets ID: 1422548
  • Name: 3-phenyl-1-(4-piperidin-1-ylpiperidin-1-yl)-2 -pyrrol-1-ylpropan-1-one
  • MW: 365.512 | Formula: C23H31N3O
  • H donors: 0 H acceptors: 1 LogP: 3.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(n1cccc1)Cc1ccccc1)N1CCC(CC1)N1CCCCC1
  • InChi: 1S/C23H31N3O/c27-23(26-17-11-21(12-18-26)24-13-5-2-6-14-24)22(25-15-7-8-16-25)19-20-9-3-1-4-10-20/h1,3-4,7-10,15-16,21-22H,2,5-6,11-14,17-19H2
  • InChiKey: UHERRMOUNHMKHG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-phenyl-1-[4-(1-piperidyl)-1-piperidyl]-2-pyrrol-1-yl-propan-1-one
  • 3-phenyl-1-[4-(1-piperidyl)-1-piperidinyl]-2-(1-pyrrolyl)propan-1-one
  • 3-phenyl-1-(4-piperidino-1-piperidyl)-2-pyrrol-1-yl-propan-1-one
  • 3-phenyl-1-(4-piperidin-1-ylpiperidin-1-yl)-2-pyrrol-1-yl-propan-1-one
  • MLS000119029
  • SMR000095968

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7333 0.7333
Brugia malayi hypothetical protein 0.0035 0.2596 0.2951
Loa Loa (eye worm) TAR-binding protein 0.0062 0.8797 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7333 0.7333
Schistosoma mansoni tar DNA-binding protein 0.0062 0.8797 0.8797
Entamoeba histolytica hypothetical protein 0.0035 0.2596 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.2596 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0067 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.8797 0.8797
Schistosoma mansoni tar DNA-binding protein 0.0062 0.8797 0.8797
Echinococcus granulosus tar DNA binding protein 0.0062 0.8797 0.8797
Echinococcus multilocularis tar DNA binding protein 0.0062 0.8797 0.8797
Onchocerca volvulus 0.0024 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.8797 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.2596 0.2596
Brugia malayi TAR-binding protein 0.0062 0.8797 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7333 0.7333
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.2596 0.2596
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.2596 0.2596
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.8797 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.7333 0.8336
Plasmodium vivax multidomain scavenger receptor, putative 0.0024 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.8797 0.8797
Schistosoma mansoni hypothetical protein 0.0035 0.2596 0.2596
Entamoeba histolytica hypothetical protein 0.0035 0.2596 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7333 0.7333
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.7333 0.7333
Entamoeba histolytica hypothetical protein 0.0035 0.2596 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.7333 0.7333
Brugia malayi RNA binding protein 0.0062 0.8797 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.7333 0.7333
Plasmodium falciparum LCCL domain-containing protein 0.0024 0 0.5
Schistosoma mansoni lipoxygenase 0.0067 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.7333 0.8336
Schistosoma mansoni tar DNA-binding protein 0.0062 0.8797 0.8797
Loa Loa (eye worm) RNA binding protein 0.0062 0.8797 1
Onchocerca volvulus 0.0024 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 112.219 um PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)] ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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